AMBER Archive (2005)

Subject: AMBER: cut-offs in non-periodic simulations

From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Mon Oct 03 2005 - 11:31:26 CDT

Dear AMBER users,

My question deals with the problem of setting a cut-off for
electrostatic interactions in a non periodic
simulation. In my case, I am looking to a protein partially solvated
with a water cap.
When I run the simulation, eedmeth is set to 4 automatically which means
that there is a hard cutoff used
for electrostatic interactions. In the AMBER manual, it is said that for
non-periodic simulations, eedmeth=4 or 5
is intended. Does it mean that it is not possible to truncate Coulombic
interactions with for exemple a cubic spline
when running non-periodic simulations ? What would be the reason for not
doing so ?

Thank you in advance for your answers,
Fabien 

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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